2-(2-ethoxy-1-hydroxyethyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 717373
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(O)COCC
• Canonical SMILES: CCOCC(c1nc2c([nH]1)CC(CNC2=O)(C)C)O
• InChI: InChI=1S/C13H21N3O3/c1-4-19-6-9(17)11-15-8-5-13(2,3)7-14-12(18)10(8)16-11/h9,17H,4-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: JENMUKNECCTXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-1-hydroxyethyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(2-ethoxy-1-hydroxyethyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(2-ethoxy-1-hydroxyethyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.366278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13323438
• LogD (pH = 7.4): 0.09521307
• Log P: 0.13407241
• Molar Refractivity: 71.108 cm^3
• Polarizability: 27.191498 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.02
• LOG S: -2.48
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4